5.5. Task: GenerateReference¶
If some training or validation set entries do not have reference values, set Task
GenerateReference to generate a training_set.ref.yaml or validation_set.ref.yaml file with reference
values.
Task GenerateReference will run all the needed jobs for any training set entries
with missing reference values. The engine settings are determined by looking up
the ReferenceEngineID for the job in the engine collection.
If you use the GUI, then the calculated reference values will automatically be loaded when the job has finished.
To continue from an interrupted run, you can set a RestartDirectory to the
results/reference_jobs directory from the previous run.
RestartDirectory- Type
String
- Default value
- GUI name
Load jobs from:
- Description
Specify a directory to continue interrupted GenerateReference or SinglePoint calculations. The directory depends on the task: GenerateReference: results/reference_jobs SinglePoint: results/single_point/jobs Note: If you use the GUI this directory will be COPIED into the results folder and the name will be prepended with ‘dep-’. This can take up a lot of disk space, so you may want to remove the ‘dep-’ folder after the job has finished.
Parallelization options can be set with ParallelLevels. Note: Only
ParallelLevels%Jobs, ParallelLevels%Processes, and
ParallelLevels%Threads are used for GenerateReference jobs.
ParallelLevels- Type
Block
- GUI name
Parallelization distribution:
- Description
Distribution of threads/processes between the parallelization levels.
Jobs- Type
Integer
- Default value
0
- GUI name
Jobs (per loss function evaluation)
- Description
Number of JobCollection jobs to run in parallel for each loss function evaluation.
Processes- Type
Integer
- Default value
1
- GUI name
Processes (per Job)
- Description
Number of processes (MPI ranks) to spawn for each JobCollection job. This effectively sets the NSCM environment variable for each job. A value of -1 will disable explicit setting of related variables. We recommend a value of 1 in almost all cases. A value greater than 1 would only be useful if you parametrize DFTB with a serial optimizer and have very few jobs in the job collection.
Threads- Type
Integer
- Default value
1
- GUI name
Threads (per Process)
- Description
Number of threads to use for each of the processes. This effectively set the OMP_NUM_THREADS environment variable. Note that the DFTB engine does not use threads, so the value of this variable would not have any effect. We recommend always leaving it at the default value of 1. Please consult the manual of the engine you are parameterizing. A value of -1 will disable explicit setting of related variables.